Hello, I'm trying to do a reverse transformation from coarse grained to all atom following the MARTINI tutorial and applying it to my system. I have manually added the dihedral restraint section to my topology and now, when I try to run the g_fg2cg command I get the following error:
calling cpp... processing topology... Generated 165 of the 1596 non-bonded parameter combinations Cleaning up temporary file gromppGzX0Y4 ------------------------------------------------------- Program g_fg2cg, VERSION 3.3.1 Source code file: ../kernel/toppush.c, line: 1180 Fatal error: Incorrect number of parameters - found 7, expected 5 or 5. ------------------------------------------------------- "Move Over Hogey Bear" (Urban Dance Squad) I don't really understand what is going on. I have previously run the g_dihfix command as suggested in the paper but then I have changed through a text editor the list of dihedrals to restraint with an handmade list which contains the omega dihedrals and I have changed the values of the angles with those obtained through g_angle. My command line is g_fg2cg -pcg dynamin_dimer_cg_noWAT.top -pfg aa_prova_rest.top -c cg.gro -n 0 -o aa_prova_random.gro Could it be that the error arises from the fact that the dihedral restraints were calculated from the pdb while the topology was built through pdb2gmx with the flag -missing? I'm looking at CA C N CA dihedrals, could any of those atoms be missing? Thanks Francesca -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
